Ethiofencarb_CONF87_water

Title:	Ethiofencarb_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/384215
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15NO2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Ethiofencarb_CONF87_water
S	-1.208894	2.466725	-0.304681
O	0.838078	-1.195769	-0.972533
O	1.777244	-0.883987	1.064840
N	2.997011	-0.723085	-0.842070
C	-1.341280	-0.296581	-0.594396
C	-1.000937	0.974172	-1.319596
C	-0.420910	-1.322590	-0.413153
C	-2.625103	-0.488549	-0.082448
C	-0.749093	-2.495112	0.253437
C	-2.969579	-1.649425	0.587083
C	0.071297	2.193456	0.952633
C	-2.027703	-2.657679	0.757128
C	0.054138	3.335087	1.950699
C	1.879207	-0.926686	-0.145151
C	4.270097	-0.530389	-0.188362
H	0.009451	0.957815	-1.724965
H	-1.676862	1.110051	-2.166156
H	-3.359900	0.297247	-0.207814
H	-0.009736	-3.278233	0.363906
H	-0.120615	1.247696	1.460436
H	1.044376	2.122538	0.463615
H	-3.973058	-1.771981	0.972369
H	-2.288495	-3.569277	1.277900
H	0.242263	4.295187	1.470017
H	-0.901969	3.397577	2.470341
H	0.829661	3.182727	2.701323
H	2.981980	-0.861015	-1.840463
H	4.204363	0.236314	0.579676
H	4.987694	-0.198783	-0.931109
H	4.642809	-1.448861	0.264295

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C6	1.816869
S1	C11	1.815049
O2	C14	1.356804
O2	C7	1.383488
O3	C14	1.215030
N4	C15	1.444027
N4	H27	1.007988
N4	C14	1.332905
C5	C8	1.395401
C5	C6	1.502186
C5	C7	1.390189
C6	H16	1.088795
C6	H17	1.091788
C7	C9	1.388112
C8	H18	1.083106
C8	C10	1.383679
C9	H19	1.082650
C9	C12	1.383827
C10	H22	1.081867
C10	C12	1.390188
C11	H21	1.091353
C11	C13	1.516493
C11	H20	1.090484
C12	H23	1.081770
C13	H24	1.090063
C13	H26	1.089994
C13	H25	1.089988
C15	H29	1.084703
C15	H30	1.089680
C15	H28	1.087215

Solvation input


CPCM Dielectric	-0.03053018Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1031.70831509	Eh
Nuclear Repulsion	1126.67143855	Eh
Electronic Energy	-2158.37975364	Eh
One Electron Energy	-3649.60506161	Eh
Two Electron Energy	1491.22530797	Eh
Potential Energy	-2059.92481525	Eh
Kinetic Energy	1028.21650016	Eh
Virial Ratio	2.00339599
Dispersion correction	-0.013120775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.70843	-5.47315	1.23529
y	5.56975	-6.10583	-0.53608
z	4.45150	-5.76113	-1.30963
μ [Debye]			4.77455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1031.70831509	Eh
Final Single Point Energy	-1031.72143587
CPCM Dielectric	-0.03053018	Eh
Nuclear Repulsion	1126.67143855	Eh
Dispersion correction	-0.013120775	Eh

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